Abstrato

QSAR analysis of 6-methylsulfonylindoles as selective cyclooxygenase-2 inhibitors

Ashok S.Narute, Anapartima G.Nikalje

The use of quantitative structure activity relationship, since its advent, has become increasingly helpful in understandingmany aspects of biochemical interactions in drug research. This approach was utilized to explain the relationship of structure with biological activity of selective Cox-2 inhibitors. QSAR study on derivatives of 6-methylsulfonylindoles as selective cyclooxygenase-2 inhibitors was carried out by using chem. office and VALSTAT program allowed obtaining a quite simple equation capable of correlating the structural features of these ligands to their activity towards Cox-2 inhibition. Themodel was investigated for reliability and stability by using statistical analysis criteria stricter than usual. Particular care was put in defining the chemical space where the model gave reliable prediction. The model allowed the identification of relevant structural features required for the interactions with Cox-2 specific activity, enabling the prediction of activity of molecules belonging to focuses virtual libraries.